MMsINC Database Search


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MMsINC code: MMs00284161

Type: Neutral
Formula: C₂₁H₂₀N+

SMILES:

[n+]1(cc(C)c(cc1)\C=C\c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H20N/c1-18-16-22(17-20-10-6-3-7-11-20)15-14-21(18)13-12-19-8-4-2-5-9-19/h2-16H,17H2,1H3/q+1/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8245 kcal/mol

Physical Properties
Molecular Weight: 286.398 g/mol	logS: -4.79891	SlogP: 4.76762	Reactive groups: 0

Topological Properties
Globularity: 0.0665351	Sterimol/B1: 2.06221	Sterimol/B2: 3.7226	Sterimol/B3: 4.36996
Sterimol/B4: 7.20541	Sterimol/L: 17.2814

Surface and Volume Properties
Accessible surface: 569.659	Positive charged surface: 335.778	Negative charged surface: 233.881	Volume: 312.5
Hydrophobic surface: 538.981	Hydrophilic surface: 30.678

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.